Information card for entry 7108966

Structure parameters

• Formula: C14 H19 N3 O2 S
• Calculated formula: C14 H19 N3 O2 S
• SMILES: NCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• Title of publication: Fluorogenic dansyl-ligated gold nanoparticles for the detection of sulfur mustard by displacement assay
• Authors of publication: Richard C. Knighton; Mark R. Sambrook; Jack C. Vincent; Simon A. Smith; Christopher J. Serpell; James Cookson; Matthew S. Vickers; Paul D. Beer
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2293
• a: 8.0889 ± 0.0002 Å
• b: 11.4745 ± 0.0003 Å
• c: 15.4252 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1431.71 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No